MMsINC Database Search


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MMsINC code: MMs02779734

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₄S

SMILES:

Clc1cc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)c(OC)cc1

InChI:

InChI=1/C18H21ClN2O4S/c1-18(2,3)21-26(23,24)14-8-6-13(7-9-14)20-17(22)15-11-12(19)5-10-16(15)25-4/h5-11,21H,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1993 kcal/mol

Physical Properties
Molecular Weight: 396.895 g/mol	logS: -4.95915	SlogP: 3.6777	Reactive groups: 0

Topological Properties
Globularity: 0.0513443	Sterimol/B1: 3.24542	Sterimol/B2: 4.08078	Sterimol/B3: 4.76783
Sterimol/B4: 6.61451	Sterimol/L: 17.1683

Surface and Volume Properties
Accessible surface: 629.855	Positive charged surface: 356.42	Negative charged surface: 273.435	Volume: 348.5
Hydrophobic surface: 478.738	Hydrophilic surface: 151.117

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.